LAMMPS (18 Feb 2020)
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
Created orthogonal box = (0 0 0) to (6.71838 6.71838 6.71838)
  1 by 1 by 1 MPI processor grid
Created 256 atoms
  create_atoms CPU = 0.000297844 secs
Neighbor list info ...
  update every 20 steps, delay 0 steps, check no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 5 5 5
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Setting up Verlet run ...
  Unit style    : lj
  Current step  : 0
  Time step     : 0.005
Per MPI rank memory allocation (min/avg/max) = 2.63 | 2.63 | 2.63 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         1.44   -6.7733681            0   -4.6218056   -5.0244179 
      10    1.1298532   -6.3095502            0   -4.6213906   -2.6058175 
Loop time of 0.00164276 on 1 procs for 10 steps with 256 atoms

Performance: 2629719.113 tau/day, 6087.313 timesteps/s
93.7% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.0014956  | 0.0014956  | 0.0014956  |   0.0 | 91.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 8.045e-05  | 8.045e-05  | 8.045e-05  |   0.0 |  4.90
Output  | 1.1399e-05 | 1.1399e-05 | 1.1399e-05 |   0.0 |  0.69
Modify  | 3.7431e-05 | 3.7431e-05 | 3.7431e-05 |   0.0 |  2.28
Other   |            | 1.789e-05  |            |       |  1.09

Nlocal:    256 ave 256 max 256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1431 ave 1431 max 1431 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    9984 ave 9984 max 9984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 9984
Ave neighs/atom = 39
Neighbor list builds = 0
Dangerous builds not checked
Setting up Verlet run ...
  Unit style    : lj
  Current step  : 10
  Time step     : 0.005
Per MPI rank memory allocation (min/avg/max) = 2.63 | 2.63 | 2.63 Mbytes
Step Temp E_pair E_mol TotEng Press 
      10    1.1298532   -6.3095502            0   -4.6213906   -2.6058175 
      20    0.6239063    -5.557644            0   -4.6254403   0.97451173 
Loop time of 0.00199768 on 1 procs for 10 steps with 256 atoms

Performance: 2162504.180 tau/day, 5005.797 timesteps/s
99.8% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.0018518  | 0.0018518  | 0.0018518  |   0.0 | 92.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 7.9768e-05 | 7.9768e-05 | 7.9768e-05 |   0.0 |  3.99
Output  | 1.1433e-05 | 1.1433e-05 | 1.1433e-05 |   0.0 |  0.57
Modify  | 3.6904e-05 | 3.6904e-05 | 3.6904e-05 |   0.0 |  1.85
Other   |            | 1.773e-05  |            |       |  0.89

Nlocal:    256 ave 256 max 256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1431 ave 1431 max 1431 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    9952 ave 9952 max 9952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 9952
Ave neighs/atom = 38.875
Neighbor list builds = 0
Dangerous builds not checked
Setting up Verlet run ...
  Unit style    : lj
  Current step  : 20
  Time step     : 0.005
Per MPI rank memory allocation (min/avg/max) = 2.63 | 2.63 | 2.63 Mbytes
Step Temp E_pair E_mol TotEng Press 
      20    0.6239063   -5.5404291            0   -4.6082254    1.0394285 
      21   0.63845863   -5.5628733            0   -4.6089263   0.99398278 
Loop time of 0.000304321 on 1 procs for 1 steps with 256 atoms

Performance: 1419553.695 tau/day, 3286.004 timesteps/s
98.9% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.00027815 | 0.00027815 | 0.00027815 |   0.0 | 91.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 8.321e-06  | 8.321e-06  | 8.321e-06  |   0.0 |  2.73
Output  | 1.0513e-05 | 1.0513e-05 | 1.0513e-05 |   0.0 |  3.45
Modify  | 3.968e-06  | 3.968e-06  | 3.968e-06  |   0.0 |  1.30
Other   |            | 3.365e-06  |            |       |  1.11

Nlocal:    256 ave 256 max 256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1431 ave 1431 max 1431 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    9705 ave 9705 max 9705 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 9705
Ave neighs/atom = 37.9102
Neighbor list builds = 0
Dangerous builds not checked
Force on 1 atom via extract_atom: 26.9581
Force on 1 atom via extract_variable: 26.9581
Setting up Verlet run ...
  Unit style    : lj
  Current step  : 21
  Time step     : 0.005
Per MPI rank memory allocation (min/avg/max) = 2.63 | 2.63 | 2.63 Mbytes
Step Temp E_pair E_mol TotEng Press 
      21   0.63845863   -5.5628733            0   -4.6089263   0.99398278 
      31    0.7494946   -5.7306417            0   -4.6107913   0.41043597 
Loop time of 0.00196027 on 1 procs for 10 steps with 256 atoms

Performance: 2203779.175 tau/day, 5101.341 timesteps/s
99.7% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.0018146  | 0.0018146  | 0.0018146  |   0.0 | 92.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 8.0268e-05 | 8.0268e-05 | 8.0268e-05 |   0.0 |  4.09
Output  | 1.0973e-05 | 1.0973e-05 | 1.0973e-05 |   0.0 |  0.56
Modify  | 3.6913e-05 | 3.6913e-05 | 3.6913e-05 |   0.0 |  1.88
Other   |            | 1.756e-05  |            |       |  0.90

Nlocal:    256 ave 256 max 256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1431 ave 1431 max 1431 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    9688 ave 9688 max 9688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 9688
Ave neighs/atom = 37.8438
Neighbor list builds = 0
Dangerous builds not checked
Setting up Verlet run ...
  Unit style    : lj
  Current step  : 31
  Time step     : 0.005
Per MPI rank memory allocation (min/avg/max) = 2.63 | 2.63 | 2.63 Mbytes
Step Temp E_pair E_mol TotEng Press 
      31    0.7494946   -5.7306417            0   -4.6107913   0.41043597 
      51   0.71349216   -5.6772387            0   -4.6111811   0.52117681 
Loop time of 0.00433063 on 1 procs for 20 steps with 256 atoms

Performance: 1995088.941 tau/day, 4618.261 timesteps/s
99.3% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.0035121  | 0.0035121  | 0.0035121  |   0.0 | 81.10
Neigh   | 0.00050258 | 0.00050258 | 0.00050258 |   0.0 | 11.61
Comm    | 0.00019444 | 0.00019444 | 0.00019444 |   0.0 |  4.49
Output  | 1.2092e-05 | 1.2092e-05 | 1.2092e-05 |   0.0 |  0.28
Modify  | 7.2917e-05 | 7.2917e-05 | 7.2917e-05 |   0.0 |  1.68
Other   |            | 3.647e-05  |            |       |  0.84

Nlocal:    256 ave 256 max 256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1421 ave 1421 max 1421 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    9700 ave 9700 max 9700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 9700
Ave neighs/atom = 37.8906
Neighbor list builds = 1
Dangerous builds not checked
Setting up Verlet run ...
  Unit style    : lj
  Current step  : 51
  Time step     : 0.005
Per MPI rank memory allocation (min/avg/max) = 2.63 | 2.63 | 2.63 Mbytes
Step Temp E_pair E_mol TotEng Press 
      51   0.71349216   -5.6772387            0   -4.6111811   0.52117681 
      61   0.78045421   -5.7781094            0   -4.6120011  0.093808941 
Loop time of 0.00196567 on 1 procs for 10 steps with 256 atoms

Performance: 2197727.285 tau/day, 5087.332 timesteps/s
99.7% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.0018222  | 0.0018222  | 0.0018222  |   0.0 | 92.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 7.8285e-05 | 7.8285e-05 | 7.8285e-05 |   0.0 |  3.98
Output  | 1.0862e-05 | 1.0862e-05 | 1.0862e-05 |   0.0 |  0.55
Modify  | 3.6719e-05 | 3.6719e-05 | 3.6719e-05 |   0.0 |  1.87
Other   |            | 1.764e-05  |            |       |  0.90

Nlocal:    256 ave 256 max 256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1421 ave 1421 max 1421 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    9700 ave 9700 max 9700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 9700
Ave neighs/atom = 37.8906
Neighbor list builds = 0
Dangerous builds not checked
Setting up Verlet run ...
  Unit style    : lj
  Current step  : 61
  Time step     : 0.005
Per MPI rank memory allocation (min/avg/max) = 2.63 | 2.63 | 2.63 Mbytes
Step Temp E_pair E_mol TotEng Press 
      61   0.78045421   -5.7781094            0   -4.6120011  0.093808941 
      81   0.77743907   -5.7735004            0   -4.6118971  0.090822641 
Loop time of 0.00430528 on 1 procs for 20 steps with 256 atoms

Performance: 2006838.581 tau/day, 4645.460 timesteps/s
99.8% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.0034931  | 0.0034931  | 0.0034931  |   0.0 | 81.13
Neigh   | 0.00050437 | 0.00050437 | 0.00050437 |   0.0 | 11.72
Comm    | 0.0001868  | 0.0001868  | 0.0001868  |   0.0 |  4.34
Output  | 1.1699e-05 | 1.1699e-05 | 1.1699e-05 |   0.0 |  0.27
Modify  | 7.3308e-05 | 7.3308e-05 | 7.3308e-05 |   0.0 |  1.70
Other   |            | 3.604e-05  |            |       |  0.84

Nlocal:    256 ave 256 max 256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1405 ave 1405 max 1405 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    9701 ave 9701 max 9701 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 9701
Ave neighs/atom = 37.8945
Neighbor list builds = 1
Dangerous builds not checked
Deleted 256 atoms, new total = 0
Setting up Verlet run ...
  Unit style    : lj
  Current step  : 81
  Time step     : 0.005
Per MPI rank memory allocation (min/avg/max) = 2.63 | 2.63 | 2.63 Mbytes
Step Temp E_pair E_mol TotEng Press 
      81    0.6239063   -5.5404291            0   -4.6082254    1.0394285 
      91   0.75393007   -5.7375259            0   -4.6110484   0.39357367 
Loop time of 0.00195843 on 1 procs for 10 steps with 256 atoms

Performance: 2205851.941 tau/day, 5106.139 timesteps/s
99.7% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.0018143  | 0.0018143  | 0.0018143  |   0.0 | 92.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 7.8608e-05 | 7.8608e-05 | 7.8608e-05 |   0.0 |  4.01
Output  | 1.0786e-05 | 1.0786e-05 | 1.0786e-05 |   0.0 |  0.55
Modify  | 3.7106e-05 | 3.7106e-05 | 3.7106e-05 |   0.0 |  1.89
Other   |            | 1.762e-05  |            |       |  0.90

Nlocal:    256 ave 256 max 256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1431 ave 1431 max 1431 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    9705 ave 9705 max 9705 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 9705
Ave neighs/atom = 37.9102
Neighbor list builds = 0
Dangerous builds not checked
Total wall time: 0:00:00
